1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane

C21H40S — CID 91337728

IUPAC1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane
SMILESC=C(C)C1C(C(C)C)C1(C)CCCSCCC(C)(C)C(C)C
InChIInChI=1S/C21H40S/c1-15(2)18-19(16(3)4)21(18,9)11-10-13-22-14-12-20(7,8)17(5)6/h16-19H,1,10-14H2,2-9H3
InChIKeyNFTXJTJLOWOOFO-UHFFFAOYSA-N
MW324.62 g/mol
LogP7.06
Rot. Bonds10

About 1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane

1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane (PubChem CID 91337728) has the molecular formula C21H40S and a molecular weight of 324.62 g/mol. Its IUPAC name is 1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane.

Molecular Properties

Compound Name1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane
PubChem CID91337728
Molecular FormulaC21H40S
Molecular Weight324.62 g/mol
Exact Mass324.29
IUPAC Name1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane
SMILESC=C(C)C1C(C(C)C)C1(C)CCCSCCC(C)(C)C(C)C
InChIInChI=1S/C21H40S/c1-15(2)18-19(16(3)4)21(18,9)11-10-13-22-14-12-20(7,8)17(5)6/h16-19H,1,10-14H2,2-9H3
InChIKeyNFTXJTJLOWOOFO-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.62
LogP ≤ 57.06
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane?
The IUPAC name of 1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane (CID 91337728) is 1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane.
What is the SMILES notation for 1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane?
The canonical SMILES for 1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane is C=C(C)C1C(C(C)C)C1(C)CCCSCCC(C)(C)C(C)C.
What is the InChIKey of 1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane?
The InChIKey is NFTXJTJLOWOOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40S/c1-15(2)18-19(16(3)4)21(18,9)11-10-13-22-14-12-20(7,8)17(5)6/h16-19H,1,10-14H2,2-9H3.
What are the key properties of 1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane?
1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane has a molecular weight of 324.62 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane is sourced from PubChem (CID 91337728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).