3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C20H28O2S — CID 21433402

IUPAC3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCSc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
InChIInChI=1S/C20H28O2S/c1-5-6-9-23-14-11-17(21)19-15-10-13(2)7-8-16(15)20(3,4)22-18(19)12-14/h10-12,15-16,21H,5-9H2,1-4H3
InChIKeyDYQICAAWLUMJNJ-UHFFFAOYSA-N
MW332.51 g/mol
LogP5.90
Rot. Bonds4

About 3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 21433402) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID21433402
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCSc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
InChIInChI=1S/C20H28O2S/c1-5-6-9-23-14-11-17(21)19-15-10-13(2)7-8-16(15)20(3,4)22-18(19)12-14/h10-12,15-16,21H,5-9H2,1-4H3
InChIKeyDYQICAAWLUMJNJ-UHFFFAOYSA-N
XLogP5.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
(6aS,10aR)-3-ethyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163806393
CID 164541274
CID 164541274
(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;tritiomethane
CID 158664241
2-methyl-3-methylidenehex-1-ene;6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143815465
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 160843139
(6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 90382188
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 6453619

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 21433402) is 3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCSc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21.
What is the InChIKey of 3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is DYQICAAWLUMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2S/c1-5-6-9-23-14-11-17(21)19-15-10-13(2)7-8-16(15)20(3,4)22-18(19)12-14/h10-12,15-16,21H,5-9H2,1-4H3.
What are the key properties of 3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 332.51 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 21433402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).