3-(disulfanylmethyl)hexane

C7H16S2 — CID 118227074

IUPAC3-(disulfanylmethyl)hexane
SMILESCCCC(CC)CSS
InChIInChI=1S/C7H16S2/c1-3-5-7(4-2)6-9-8/h7-8H,3-6H2,1-2H3
InChIKeySBXDEUAYRLNVDX-UHFFFAOYSA-N
MW164.34 g/mol
LogP3.39
Rot. Bonds5

About 3-(disulfanylmethyl)hexane

3-(disulfanylmethyl)hexane (PubChem CID 118227074) has the molecular formula C7H16S2 and a molecular weight of 164.34 g/mol. Its IUPAC name is 3-(disulfanylmethyl)hexane.

Molecular Properties

Compound Name3-(disulfanylmethyl)hexane
PubChem CID118227074
Molecular FormulaC7H16S2
Molecular Weight164.34 g/mol
Exact Mass164.07
IUPAC Name3-(disulfanylmethyl)hexane
SMILESCCCC(CC)CSS
InChIInChI=1S/C7H16S2/c1-3-5-7(4-2)6-9-8/h7-8H,3-6H2,1-2H3
InChIKeySBXDEUAYRLNVDX-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethylheptane;methane
CID 143165373
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
1,5-bis(disulfanyl)-3-(disulfanylmethyl)pentane
CID 140975703
(6S)-6-ethyl-2,4-dimethylnonane
CID 144657446
4,9-diethyl-6-(2-ethylpentyl)dodecane
CID 59445443
5-ethylnonane;5-propylnonane
CID 157441807
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171
1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene
CID 101168442
4-ethyl-2-methylheptane;methane
CID 160575103
3-ethyl-N-(3-ethylhexyl)hexan-1-amine
CID 19083272
4-ethylhexadecane
CID 528433
4-ethylnonadecane
CID 22223766

Frequently Asked Questions

What is the IUPAC name of 3-(disulfanylmethyl)hexane?
The IUPAC name of 3-(disulfanylmethyl)hexane (CID 118227074) is 3-(disulfanylmethyl)hexane.
What is the SMILES notation for 3-(disulfanylmethyl)hexane?
The canonical SMILES for 3-(disulfanylmethyl)hexane is CCCC(CC)CSS.
What is the InChIKey of 3-(disulfanylmethyl)hexane?
The InChIKey is SBXDEUAYRLNVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S2/c1-3-5-7(4-2)6-9-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(disulfanylmethyl)hexane?
3-(disulfanylmethyl)hexane has a molecular weight of 164.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanylmethyl)hexane is sourced from PubChem (CID 118227074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).