3-methyl-6-methylsulfanylhex-1-yne

C8H14S — CID 87187634

IUPAC3-methyl-6-methylsulfanylhex-1-yne
SMILESC#CC(C)CCCSC
InChIInChI=1S/C8H14S/c1-4-8(2)6-5-7-9-3/h1,8H,5-7H2,2-3H3
InChIKeyLNFWFQCFLIXBCL-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.40
Rot. Bonds4

About 3-methyl-6-methylsulfanylhex-1-yne

3-methyl-6-methylsulfanylhex-1-yne (PubChem CID 87187634) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 3-methyl-6-methylsulfanylhex-1-yne.

Molecular Properties

Compound Name3-methyl-6-methylsulfanylhex-1-yne
PubChem CID87187634
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name3-methyl-6-methylsulfanylhex-1-yne
SMILESC#CC(C)CCCSC
InChIInChI=1S/C8H14S/c1-4-8(2)6-5-7-9-3/h1,8H,5-7H2,2-3H3
InChIKeyLNFWFQCFLIXBCL-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-But-1-ynylsulfanyl-3-methylbutane
CID 134922629
5-(Methylsulfanylmethyl)dodec-6-yne
CID 162417743
7-Methyl-4-thia-1-octyne
CID 525508
3-Methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne
CID 18673355
3-Methyl-4-(methylsulfanyl)but-1-yne
CID 87187720
3-Methyl-5-(methylsulfanyl)pent-1-yne
CID 87187808
3-Methyl-8-methylsulfanyloct-1-yne
CID 87187877
3-Methyl-7-methylsulfanylhept-1-yne
CID 87187893
6-Methyl-1-methylsulfanylhept-3-yne
CID 88910118
6-Methyl-2-methylsulfanyloct-4-yne
CID 90957941
5-Methyl-4,11-bis(methylsulfanyl)undeca-1,6-diyne
CID 91122454
6-Ethylsulfanyl-3-methylhex-1-yne
CID 91152335

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-methylsulfanylhex-1-yne?
The IUPAC name of 3-methyl-6-methylsulfanylhex-1-yne (CID 87187634) is 3-methyl-6-methylsulfanylhex-1-yne.
What is the SMILES notation for 3-methyl-6-methylsulfanylhex-1-yne?
The canonical SMILES for 3-methyl-6-methylsulfanylhex-1-yne is C#CC(C)CCCSC.
What is the InChIKey of 3-methyl-6-methylsulfanylhex-1-yne?
The InChIKey is LNFWFQCFLIXBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-4-8(2)6-5-7-9-3/h1,8H,5-7H2,2-3H3.
What are the key properties of 3-methyl-6-methylsulfanylhex-1-yne?
3-methyl-6-methylsulfanylhex-1-yne has a molecular weight of 142.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylsulfanylhex-1-yne is sourced from PubChem (CID 87187634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).