1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol

C14H22OS — CID 102181545

IUPAC1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol
SMILESC=CC(O)CSC1=C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C14H22OS/c1-5-11(15)9-16-12-8-10-6-7-14(12,4)13(10,2)3/h5,8,10-11,15H,1,6-7,9H2,2-4H3/t10-,11?,14+/m1/s1
InChIKeyWKCXQPIXCWNYCV-JENJKZFGSA-N
MW238.40 g/mol
LogP3.61
Rot. Bonds4

About 1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol

1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol (PubChem CID 102181545) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol.

Molecular Properties

Compound Name1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol
PubChem CID102181545
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol
SMILESC=CC(O)CSC1=C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C14H22OS/c1-5-11(15)9-16-12-8-10-6-7-14(12,4)13(10,2)3/h5,8,10-11,15H,1,6-7,9H2,2-4H3/t10-,11?,14+/m1/s1
InChIKeyWKCXQPIXCWNYCV-JENJKZFGSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol?
The IUPAC name of 1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol (CID 102181545) is 1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol.
What is the SMILES notation for 1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol?
The canonical SMILES for 1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol is C=CC(O)CSC1=C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol?
The InChIKey is WKCXQPIXCWNYCV-JENJKZFGSA-N. The full InChI is InChI=1S/C14H22OS/c1-5-11(15)9-16-12-8-10-6-7-14(12,4)13(10,2)3/h5,8,10-11,15H,1,6-7,9H2,2-4H3/t10-,11?,14+/m1/s1.
What are the key properties of 1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol?
1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol has a molecular weight of 238.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-ol is sourced from PubChem (CID 102181545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).