trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane

C8H16S2 — CID 6427460

IUPACtrans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane
SMILESCS[C@H]1CCCC[C@@H]1SC
InChIInChI=1S/C8H16S2/c1-9-7-5-3-4-6-8(7)10-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyUOVDQPXIRFSKOV-YUMQZZPRSA-N
MW176.35 g/mol
LogP3.02
Rot. Bonds2

About trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane

trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane (PubChem CID 6427460) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane.

Molecular Properties

Compound Nametrans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane
PubChem CID6427460
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Nametrans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane
SMILESCS[C@H]1CCCC[C@@H]1SC
InChIInChI=1S/C8H16S2/c1-9-7-5-3-4-6-8(7)10-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyUOVDQPXIRFSKOV-YUMQZZPRSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane?
The IUPAC name of trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane (CID 6427460) is trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane.
What is the SMILES notation for trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane?
The canonical SMILES for trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane is CS[C@H]1CCCC[C@@H]1SC.
What is the InChIKey of trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane?
The InChIKey is UOVDQPXIRFSKOV-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H16S2/c1-9-7-5-3-4-6-8(7)10-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane?
trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane has a molecular weight of 176.35 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1,2-bis(methylsulfanyl)cyclohexane is sourced from PubChem (CID 6427460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).