1,5-bis(methylsulfanyl)hexane

C8H18S2 — CID 56988432

IUPAC1,5-bis(methylsulfanyl)hexane
SMILESCSCCCCC(C)SC
InChIInChI=1S/C8H18S2/c1-8(10-3)6-4-5-7-9-2/h8H,4-7H2,1-3H3
InChIKeySXJMRVWNXLVMNM-UHFFFAOYSA-N
MW178.37 g/mol
LogP3.27
Rot. Bonds6

About 1,5-bis(methylsulfanyl)hexane

1,5-bis(methylsulfanyl)hexane (PubChem CID 56988432) has the molecular formula C8H18S2 and a molecular weight of 178.37 g/mol. Its IUPAC name is 1,5-bis(methylsulfanyl)hexane.

Molecular Properties

Compound Name1,5-bis(methylsulfanyl)hexane
PubChem CID56988432
Molecular FormulaC8H18S2
Molecular Weight178.37 g/mol
Exact Mass178.08
IUPAC Name1,5-bis(methylsulfanyl)hexane
SMILESCSCCCCC(C)SC
InChIInChI=1S/C8H18S2/c1-8(10-3)6-4-5-7-9-2/h8H,4-7H2,1-3H3
InChIKeySXJMRVWNXLVMNM-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-1,3-bis(methylsulfanyl)nonane
CID 167189512
3-methylsulfanylbutane-1-thiol
CID 173367165
(3S)-3-methylsulfanylbutan-1-amine
CID 51892089
7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid
CID 150207985
3-methyl-6-methylsulfanylhex-1-yne
CID 87187634
2,2-dimethyl-5-methylsulfanylhexane
CID 58033907
4,6,6-trimethyl-1-methylsulfanylheptane
CID 130294531
3-methyl-N-(4-methylsulfanylbutyl)butan-2-amine
CID 115721446
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfanylbutyl)butanamide
CID 103796215
N-(4-methylsulfanylbutyl)hexan-2-amine
CID 115721503
4-methylsulfanylpentanenitrile
CID 126971417
4-(4-methylsulfanylbutylamino)pentan-1-ol
CID 115972036

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(methylsulfanyl)hexane?
The IUPAC name of 1,5-bis(methylsulfanyl)hexane (CID 56988432) is 1,5-bis(methylsulfanyl)hexane.
What is the SMILES notation for 1,5-bis(methylsulfanyl)hexane?
The canonical SMILES for 1,5-bis(methylsulfanyl)hexane is CSCCCCC(C)SC.
What is the InChIKey of 1,5-bis(methylsulfanyl)hexane?
The InChIKey is SXJMRVWNXLVMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S2/c1-8(10-3)6-4-5-7-9-2/h8H,4-7H2,1-3H3.
What are the key properties of 1,5-bis(methylsulfanyl)hexane?
1,5-bis(methylsulfanyl)hexane has a molecular weight of 178.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(methylsulfanyl)hexane is sourced from PubChem (CID 56988432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).