3-(butylsulfanylmethyl)heptane

C12H26S — CID 54216540

IUPAC3-(butylsulfanylmethyl)heptane
SMILESCCCCSCC(CC)CCCC
InChIInChI=1S/C12H26S/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12H,4-11H2,1-3H3
InChIKeyDUUUZWIHKWQMAX-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.74
Rot. Bonds9

About 3-(butylsulfanylmethyl)heptane

3-(butylsulfanylmethyl)heptane (PubChem CID 54216540) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 3-(butylsulfanylmethyl)heptane.

Molecular Properties

Compound Name3-(butylsulfanylmethyl)heptane
PubChem CID54216540
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name3-(butylsulfanylmethyl)heptane
SMILESCCCCSCC(CC)CCCC
InChIInChI=1S/C12H26S/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12H,4-11H2,1-3H3
InChIKeyDUUUZWIHKWQMAX-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
3-(2-ethylhexylsulfanyl)propan-1-amine
CID 66218302
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171
3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine
CID 66224282
antimony(3+);tris(2-(2-ethylhexylsulfanyl)acetate)
CID 173393859
(2R)-2-(dodecylsulfanylmethyl)dodecan-1-ol
CID 142755601
tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)
CID 161099104
1-butylsulfanylbutane-2-thiol
CID 141089021
butyl-λ2-stannane;tris(2-(2-ethylhexylsulfanyl)acetic acid)
CID 173041967
tributyl(2-ethylhexyl)phosphanium
CID 20519085
tris(4-(2-ethylhexylsulfanyl)-2-hydroxybutanoate);octyltin(3+)
CID 159601171
butyl-λ2-stannane;tris(2-(2-ethylhexylsulfanyl)acetic acid);sulfane
CID 173245996

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfanylmethyl)heptane?
The IUPAC name of 3-(butylsulfanylmethyl)heptane (CID 54216540) is 3-(butylsulfanylmethyl)heptane.
What is the SMILES notation for 3-(butylsulfanylmethyl)heptane?
The canonical SMILES for 3-(butylsulfanylmethyl)heptane is CCCCSCC(CC)CCCC.
What is the InChIKey of 3-(butylsulfanylmethyl)heptane?
The InChIKey is DUUUZWIHKWQMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 3-(butylsulfanylmethyl)heptane?
3-(butylsulfanylmethyl)heptane has a molecular weight of 202.41 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfanylmethyl)heptane is sourced from PubChem (CID 54216540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).