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

C18H28OS2 — CID 102181544

IUPAC(2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol
SMILESC=C[C@@H](CO)S[C@@H](C=C)CSC1=C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C18H28OS2/c1-6-14(11-19)21-15(7-2)12-20-16-10-13-8-9-18(16,5)17(13,3)4/h6-7,10,13-15,19H,1-2,8-9,11-12H2,3-5H3/t13-,14+,15+,18+/m1/s1
InChIKeyOBWJERSYKHFUSR-LLDVTBCESA-N
MW324.56 g/mol
LogP4.89
Rot. Bonds8

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

(2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol (PubChem CID 102181544) has the molecular formula C18H28OS2 and a molecular weight of 324.56 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol
PubChem CID102181544
Molecular FormulaC18H28OS2
Molecular Weight324.56 g/mol
Exact Mass324.16
IUPAC Name(2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol
SMILESC=C[C@@H](CO)S[C@@H](C=C)CSC1=C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C18H28OS2/c1-6-14(11-19)21-15(7-2)12-20-16-10-13-8-9-18(16,5)17(13,3)4/h6-7,10,13-15,19H,1-2,8-9,11-12H2,3-5H3/t13-,14+,15+,18+/m1/s1
InChIKeyOBWJERSYKHFUSR-LLDVTBCESA-N
XLogP4.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol?
The IUPAC name of (2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol (CID 102181544) is (2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol.
What is the SMILES notation for (2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol?
The canonical SMILES for (2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol is C=C[C@@H](CO)S[C@@H](C=C)CSC1=C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol?
The InChIKey is OBWJERSYKHFUSR-LLDVTBCESA-N. The full InChI is InChI=1S/C18H28OS2/c1-6-14(11-19)21-15(7-2)12-20-16-10-13-8-9-18(16,5)17(13,3)4/h6-7,10,13-15,19H,1-2,8-9,11-12H2,3-5H3/t13-,14+,15+,18+/m1/s1.
What are the key properties of (2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol?
(2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol has a molecular weight of 324.56 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-2-yl]sulfanylbut-3-en-1-ol is sourced from PubChem (CID 102181544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).