1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol

C11H22OS — CID 114473887

IUPAC1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol
SMILESC=C(C)CCC(O)CSC(C)CC
InChIInChI=1S/C11H22OS/c1-5-10(4)13-8-11(12)7-6-9(2)3/h10-12H,2,5-8H2,1,3-4H3
InChIKeyXQVOQZMORCOTDP-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.24
Rot. Bonds7

About 1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol

1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol (PubChem CID 114473887) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol
PubChem CID114473887
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol
SMILESC=C(C)CCC(O)CSC(C)CC
InChIInChI=1S/C11H22OS/c1-5-10(4)13-8-11(12)7-6-9(2)3/h10-12H,2,5-8H2,1,3-4H3
InChIKeyXQVOQZMORCOTDP-UHFFFAOYSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol
CID 65136348
1-bromo-3-butan-2-ylsulfanylpropan-2-ol
CID 112560961
2,5-dimethylhex-5-ene-1,1-diol
CID 88503199
1-(1-aminopropan-2-ylsulfanyl)butan-2-ol
CID 66218600
(3S,5S)-5,9-dimethyldec-9-en-3-ol
CID 92860070
1-(2-bromophenyl)sulfanyl-5-methylhex-5-en-2-ol
CID 114473926
1-butan-2-ylsulfanyl-3-methylbutan-2-amine
CID 65136124
6-methylhept-6-en-3-amine
CID 89243580
5-ethyl-2-methylnon-1-ene
CID 23205953
1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol
CID 103008171
hept-1-ene-2,5-diol
CID 140988002
2,3,7-trimethyloct-7-en-4-ol
CID 115834419

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol?
The IUPAC name of 1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol (CID 114473887) is 1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol.
What is the SMILES notation for 1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol?
The canonical SMILES for 1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol is C=C(C)CCC(O)CSC(C)CC.
What is the InChIKey of 1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol?
The InChIKey is XQVOQZMORCOTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-5-10(4)13-8-11(12)7-6-9(2)3/h10-12H,2,5-8H2,1,3-4H3.
What are the key properties of 1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol?
1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol has a molecular weight of 202.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-5-methylhex-5-en-2-ol is sourced from PubChem (CID 114473887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).