methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol

C27H62S11 — CID 161025250

IUPACmethane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol
SMILESC.C.C.C=CCSCC=C.SCCSCCS.SCCSCCSCCCSCCCSCCSCCS
InChIInChI=1S/C14H30S7.C6H10S.C4H10S3.3CH4/c15-3-9-20-13-11-18-7-1-5-17-6-2-8-19-12-14-21-10-4-16;1-3-5-7-6-4-2;5-1-3-7-4-2-6;;;/h15-16H,1-14H2;3-4H,1-2,5-6H2;5-6H,1-4H2;3*1H4
InChIKeyTYWVVQPYNWFLKV-UHFFFAOYSA-N
MW739.53 g/mol
LogP10.87
Rot. Bonds26

About methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol

methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol (PubChem CID 161025250) has the molecular formula C27H62S11 and a molecular weight of 739.53 g/mol. Its IUPAC name is methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Namemethane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol
PubChem CID161025250
Molecular FormulaC27H62S11
Molecular Weight739.53 g/mol
Exact Mass738.18
IUPAC Namemethane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol
SMILESC.C.C.C=CCSCC=C.SCCSCCS.SCCSCCSCCCSCCCSCCSCCS
InChIInChI=1S/C14H30S7.C6H10S.C4H10S3.3CH4/c15-3-9-20-13-11-18-7-1-5-17-6-2-8-19-12-14-21-10-4-16;1-3-5-7-6-4-2;5-1-3-7-4-2-6;;;/h15-16H,1-14H2;3-4H,1-2,5-6H2;5-6H,1-4H2;3*1H4
InChIKeyTYWVVQPYNWFLKV-UHFFFAOYSA-N
XLogP10.87
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.53
LogP ≤ 510.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol?
The IUPAC name of methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol (CID 161025250) is methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol.
What is the SMILES notation for methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol?
The canonical SMILES for methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol is C.C.C.C=CCSCC=C.SCCSCCS.SCCSCCSCCCSCCCSCCSCCS.
What is the InChIKey of methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol?
The InChIKey is TYWVVQPYNWFLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S7.C6H10S.C4H10S3.3CH4/c15-3-9-20-13-11-18-7-1-5-17-6-2-8-19-12-14-21-10-4-16;1-3-5-7-6-4-2;5-1-3-7-4-2-6;;;/h15-16H,1-14H2;3-4H,1-2,5-6H2;5-6H,1-4H2;3*1H4.
What are the key properties of methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol?
methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol has a molecular weight of 739.53 g/mol, XLogP of 10.87, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-prop-2-enylsulfanylprop-1-ene;2-(2-sulfanylethylsulfanyl)ethanethiol;2-[2-[3-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propylsulfanyl]propylsulfanyl]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 161025250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).