5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane

C14H30S — CID 123486211

IUPAC5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane
SMILESCCC(CSC(C)(C)C)CC(C)C(C)C
InChIInChI=1S/C14H30S/c1-8-13(9-12(4)11(2)3)10-15-14(5,6)7/h11-13H,8-10H2,1-7H3
InChIKeyAKCNXXVYQIKOJF-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.23
Rot. Bonds6

About 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane

5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane (PubChem CID 123486211) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane.

Molecular Properties

Compound Name5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane
PubChem CID123486211
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane
SMILESCCC(CSC(C)(C)C)CC(C)C(C)C
InChIInChI=1S/C14H30S/c1-8-13(9-12(4)11(2)3)10-15-14(5,6)7/h11-13H,8-10H2,1-7H3
InChIKeyAKCNXXVYQIKOJF-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-4,5-dimethylhexan-1-amine
CID 147299389
1-tert-butylsulfanyl-N,4-diethylhexan-2-amine
CID 82922711
2-ethyl-N,4,5-trimethylhexan-1-amine
CID 123189418
1-tert-butylsulfanyl-3-methylbutan-2-ol
CID 65133365
3-ethylpentane;2,2,3-trimethylbutane
CID 159696459
2-ethyl-4,5-dimethyl-N-propylhexan-1-amine
CID 134267179
(3R,5R)-2,3,5,6-tetramethylheptane
CID 102426642
(5R)-2,3,5-trimethylheptane
CID 59882960
1-tert-butylsulfanyl-N,3-dimethylbutan-2-amine
CID 65132391
5-butyl-2,3-dimethylnonane
CID 123894711
N-(1-tert-butylsulfanylpropan-2-yl)-4-methylpentan-2-amine
CID 115895379
1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine
CID 114200920

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane?
The IUPAC name of 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane (CID 123486211) is 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane.
What is the SMILES notation for 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane?
The canonical SMILES for 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane is CCC(CSC(C)(C)C)CC(C)C(C)C.
What is the InChIKey of 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane?
The InChIKey is AKCNXXVYQIKOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-8-13(9-12(4)11(2)3)10-15-14(5,6)7/h11-13H,8-10H2,1-7H3.
What are the key properties of 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane?
5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane has a molecular weight of 230.46 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfanylmethyl)-2,3-dimethylheptane is sourced from PubChem (CID 123486211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).