(3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane

C12H26S — CID 134572286

IUPAC(3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane
SMILESCCCC[C@@H](CCSC)C(C)(C)C
InChIInChI=1S/C12H26S/c1-6-7-8-11(9-10-13-5)12(2,3)4/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyXASKYKWZIXULRC-NSHDSACASA-N
MW202.41 g/mol
LogP4.59
Rot. Bonds6

About (3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane

(3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane (PubChem CID 134572286) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane
PubChem CID134572286
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name(3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane
SMILESCCCC[C@@H](CCSC)C(C)(C)C
InChIInChI=1S/C12H26S/c1-6-7-8-11(9-10-13-5)12(2,3)4/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyXASKYKWZIXULRC-NSHDSACASA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-2,2-dimethylheptane
CID 20686447
6-tert-butylundecane
CID 90714582
9-tert-butylhenicosane
CID 150708915
(2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 89006071
3,3-dimethyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 58361149
9-tert-butyl-14-octyldocosane
CID 166495626
4-tert-butyldecane-1-thiol
CID 88900785
9-tert-butylheptadecane;9-tert-butylnonadecane;5-tert-butylnonane;7-tert-butylpentadecane;7-tert-butyltridecane;5-tert-butylundecane;6-tert-butylundecane;9-(2,2-dimethylpropyl)nonadecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;methane
CID 165097427
2-tert-butyl-N-propylhexan-1-amine
CID 83138918
1-methylsulfanyl-4-(trimethoxymethyl)dodecane
CID 150283206
5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane
CID 157082201
2-tert-butyl-N-(2-methylpropyl)hexan-1-amine
CID 83138560

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane?
The IUPAC name of (3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane (CID 134572286) is (3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane.
What is the SMILES notation for (3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane?
The canonical SMILES for (3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane is CCCC[C@@H](CCSC)C(C)(C)C.
What is the InChIKey of (3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane?
The InChIKey is XASKYKWZIXULRC-NSHDSACASA-N. The full InChI is InChI=1S/C12H26S/c1-6-7-8-11(9-10-13-5)12(2,3)4/h11H,6-10H2,1-5H3/t11-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane?
(3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane has a molecular weight of 202.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-(2-methylsulfanylethyl)heptane is sourced from PubChem (CID 134572286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).