2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol

C14H20S3 — CID 139670783

IUPAC2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol
SMILESC=C(C)c1ccccc1CSCCSCCS
InChIInChI=1S/C14H20S3/c1-12(2)14-6-4-3-5-13(14)11-17-10-9-16-8-7-15/h3-6,15H,1,7-11H2,2H3
InChIKeyWGXMUDRCNILUAS-UHFFFAOYSA-N
MW284.52 g/mol
LogP4.62
Rot. Bonds8

About 2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol

2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol (PubChem CID 139670783) has the molecular formula C14H20S3 and a molecular weight of 284.52 g/mol. Its IUPAC name is 2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol
PubChem CID139670783
Molecular FormulaC14H20S3
Molecular Weight284.52 g/mol
Exact Mass284.07
IUPAC Name2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol
SMILESC=C(C)c1ccccc1CSCCSCCS
InChIInChI=1S/C14H20S3/c1-12(2)14-6-4-3-5-13(14)11-17-10-9-16-8-7-15/h3-6,15H,1,7-11H2,2H3
InChIKeyWGXMUDRCNILUAS-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-(2-prop-1-en-2-ylphenyl)methanamine;ethane
CID 142073226
1-(2-prop-1-en-2-ylphenyl)propan-2-one
CID 68638096
1-benzyl-2-prop-1-en-2-ylbenzene
CID 12535340
1,2-bis(prop-1-en-2-yl)benzene;propane
CID 142274191
lithium 1,2-bis(prop-1-en-2-yl)benzene
CID 22717015
1,2-bis(prop-1-en-2-yl)benzene;hydrogen peroxide
CID 175029396
[4-[(2-prop-1-en-2-ylphenyl)methyl]phenyl] thiohypofluorite
CID 146245909
1-pent-4-enyl-2-prop-1-en-2-ylbenzene
CID 143278192
1-(4-methylpentyl)-2-prop-1-en-2-ylbenzene
CID 177208667
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 43615814

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol?
The IUPAC name of 2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol (CID 139670783) is 2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol?
The canonical SMILES for 2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol is C=C(C)c1ccccc1CSCCSCCS.
What is the InChIKey of 2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol?
The InChIKey is WGXMUDRCNILUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S3/c1-12(2)14-6-4-3-5-13(14)11-17-10-9-16-8-7-15/h3-6,15H,1,7-11H2,2H3.
What are the key properties of 2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol?
2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol has a molecular weight of 284.52 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-prop-1-en-2-ylphenyl)methylsulfanyl]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 139670783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).