1-tert-butylsulfanylhept-6-en-2-ol

C11H22OS — CID 65132539

IUPAC1-tert-butylsulfanylhept-6-en-2-ol
SMILESC=CCCCC(O)CSC(C)(C)C
InChIInChI=1S/C11H22OS/c1-5-6-7-8-10(12)9-13-11(2,3)4/h5,10,12H,1,6-9H2,2-4H3
InChIKeyJBUZLLJYMXXNKN-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.24
Rot. Bonds6

About 1-tert-butylsulfanylhept-6-en-2-ol

1-tert-butylsulfanylhept-6-en-2-ol (PubChem CID 65132539) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 1-tert-butylsulfanylhept-6-en-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfanylhept-6-en-2-ol
PubChem CID65132539
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name1-tert-butylsulfanylhept-6-en-2-ol
SMILESC=CCCCC(O)CSC(C)(C)C
InChIInChI=1S/C11H22OS/c1-5-6-7-8-10(12)9-13-11(2,3)4/h5,10,12H,1,6-9H2,2-4H3
InChIKeyJBUZLLJYMXXNKN-UHFFFAOYSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone
CID 10612695
2-Methyl-4-propan-2-ylsulfanylhex-5-en-3-ol
CID 13025028
(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
(1R,6R)-6-tert-butylsulfanylcyclohex-3-en-1-ol
CID 130930746
4-Propan-2-ylsulfanylhex-5-en-3-ol
CID 134906015
(E)-1-propan-2-ylsulfanyloct-1-en-4-ol
CID 134906210
3-Propan-2-ylsulfanyloct-1-en-4-ol
CID 134978989
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-ol
CID 178342094
S-(2-hydroxyoct-7-enyl) ethanethioate
CID 19707540
S-(2-hydroxyhex-5-enyl) ethanethioate
CID 19707543
3-[(E)-hept-1-enyl]sulfanylpropane-1,2-diol
CID 20357265

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanylhept-6-en-2-ol?
The IUPAC name of 1-tert-butylsulfanylhept-6-en-2-ol (CID 65132539) is 1-tert-butylsulfanylhept-6-en-2-ol.
What is the SMILES notation for 1-tert-butylsulfanylhept-6-en-2-ol?
The canonical SMILES for 1-tert-butylsulfanylhept-6-en-2-ol is C=CCCCC(O)CSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanylhept-6-en-2-ol?
The InChIKey is JBUZLLJYMXXNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-5-6-7-8-10(12)9-13-11(2,3)4/h5,10,12H,1,6-9H2,2-4H3.
What are the key properties of 1-tert-butylsulfanylhept-6-en-2-ol?
1-tert-butylsulfanylhept-6-en-2-ol has a molecular weight of 202.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanylhept-6-en-2-ol is sourced from PubChem (CID 65132539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).