3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene

C13H26S — CID 163218774

IUPAC3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene
SMILESC=C(C)[C@@H](C)C(C)C.CC(=S)C(C)C
InChIInChI=1S/C8H16.C5H10S/c1-6(2)8(5)7(3)4;1-4(2)5(3)6/h7-8H,1H2,2-5H3;4H,1-3H3/t8-;/m1./s1
InChIKeyJATTZHORQHOHCG-DDWIOCJRSA-N
MW214.42 g/mol
LogP4.89
Rot. Bonds3

About 3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene

3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene (PubChem CID 163218774) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene.

Molecular Properties

Compound Name3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene
PubChem CID163218774
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene
SMILESC=C(C)[C@@H](C)C(C)C.CC(=S)C(C)C
InChIInChI=1S/C8H16.C5H10S/c1-6(2)8(5)7(3)4;1-4(2)5(3)6/h7-8H,1H2,2-5H3;4H,1-3H3/t8-;/m1./s1
InChIKeyJATTZHORQHOHCG-DDWIOCJRSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3,4-dimethylpentane-2-thione
CID 153298287
acetylene;2-methylbutane;(3S)-2,3,4-trimethylpent-1-ene
CID 163218839
2,3-dimethylbutane;bis(2,3-dimethylbut-1-ene)
CID 158413804
(3R,4S)-2,4,5-trimethylhex-5-en-3-ol
CID 14979803
(3S,4S)-2,4,5-trimethylhex-5-en-3-ol
CID 14979804
(3R)-2,3,5-trimethyl-4-methylidenehexane
CID 58859453
4,4-dichloro-2,3-dimethylbut-1-ene
CID 142049943
CID 123438573
CID 123438573
3,4,5-trimethylhex-5-en-2-one
CID 123545933
2,4-dimethyl-3-propan-2-ylpent-1-ene
CID 91388460
4-methoxy-2,3-dimethylpent-1-ene
CID 13025009
(4S)-2,3,4-trimethylhex-1-ene
CID 169204479

Frequently Asked Questions

What is the IUPAC name of 3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene?
The IUPAC name of 3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene (CID 163218774) is 3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene.
What is the SMILES notation for 3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene?
The canonical SMILES for 3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene is C=C(C)[C@@H](C)C(C)C.CC(=S)C(C)C.
What is the InChIKey of 3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene?
The InChIKey is JATTZHORQHOHCG-DDWIOCJRSA-N. The full InChI is InChI=1S/C8H16.C5H10S/c1-6(2)8(5)7(3)4;1-4(2)5(3)6/h7-8H,1H2,2-5H3;4H,1-3H3/t8-;/m1./s1.
What are the key properties of 3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene?
3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene has a molecular weight of 214.42 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-2-thione;(3S)-2,3,4-trimethylpent-1-ene is sourced from PubChem (CID 163218774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).