3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene

C12H22S — CID 58215476

IUPAC3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene
SMILESC=C(CSC/C=C\CC)C(C)(C)C
InChIInChI=1S/C12H22S/c1-6-7-8-9-13-10-11(2)12(3,4)5/h7-8H,2,6,9-10H2,1,3-5H3/b8-7-
InChIKeyILLBFLYDHZLDAF-FPLPWBNLSA-N
MW198.37 g/mol
LogP4.29
Rot. Bonds5

About 3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene

3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene (PubChem CID 58215476) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene.

Molecular Properties

Compound Name3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene
PubChem CID58215476
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene
SMILESC=C(CSC/C=C\CC)C(C)(C)C
InChIInChI=1S/C12H22S/c1-6-7-8-9-13-10-11(2)12(3,4)5/h7-8H,2,6,9-10H2,1,3-5H3/b8-7-
InChIKeyILLBFLYDHZLDAF-FPLPWBNLSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
3,3,6,6-Tetramethyl-2,7-dihydrothiepine
CID 12202489
(4Z)-7,7-dimethyl-2,3,6,8-tetrahydrothiocine
CID 21587557
(5E)-3,3,6-trimethyl-7,7-bis(methylsulfanyl)hepta-1,5-diene
CID 12453919
3,3-Dimethyl-4-[(propan-2-yl)sulfanyl]hexa-1,5-diene
CID 13263818
(E)-4-tert-butylsulfanyl-3-methylpent-2-ene
CID 17759101
2-Methyl-1-[(2-methylpent-2-EN-1-YL)sulfanyl]pent-2-ene
CID 71327748
3-Methyl-2-butenyl-methylsulfide
CID 129667670
2,6-Bis-t-butylthiepin
CID 129719197
2-Propenylpropylsulphide
CID 129719925
3-Methyl-4-propylsulfanylpent-2-ene
CID 134866824
1-Ethylthio-5,5-dimethyl-2-hexene
CID 6420820

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene?
The IUPAC name of 3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene (CID 58215476) is 3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene.
What is the SMILES notation for 3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene?
The canonical SMILES for 3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene is C=C(CSC/C=C\CC)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene?
The InChIKey is ILLBFLYDHZLDAF-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H22S/c1-6-7-8-9-13-10-11(2)12(3,4)5/h7-8H,2,6,9-10H2,1,3-5H3/b8-7-.
What are the key properties of 3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene?
3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene has a molecular weight of 198.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[(Z)-pent-2-enyl]sulfanylmethyl]but-1-ene is sourced from PubChem (CID 58215476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).