(Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol

C11H18OS — CID 12882488

IUPAC(Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol
SMILESC#C/C=C(\SC(C)(C)C)C(C)(C)O
InChIInChI=1S/C11H18OS/c1-7-8-9(11(5,6)12)13-10(2,3)4/h1,8,12H,2-6H3/b9-8-
InChIKeyBZFBJLYOAHVDDT-HJWRWDBZSA-N
MW198.33 g/mol
LogP2.81
Rot. Bonds2

About (Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol

(Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol (PubChem CID 12882488) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is (Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol.

Molecular Properties

Compound Name(Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol
PubChem CID12882488
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name(Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol
SMILESC#C/C=C(\SC(C)(C)C)C(C)(C)O
InChIInChI=1S/C11H18OS/c1-7-8-9(11(5,6)12)13-10(2,3)4/h1,8,12H,2-6H3/b9-8-
InChIKeyBZFBJLYOAHVDDT-HJWRWDBZSA-N
XLogP2.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methylhex-3-en-5-yn-2-ol
CID 10701797
(E)-2-tert-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene
CID 14912182
(E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol
CID 23272365
(E)-4-chloropent-3-en-1-yne
CID 143498837
(E)-4-bromopent-3-en-1-yne
CID 143778319
actinium;2-methylbut-3-yn-2-ol
CID 22980385
2,3-difluoropent-4-yne-2,3-diol
CID 91222968
2-methyl-2-(1-prop-2-ynylselanylethenylsulfanyl)propane
CID 134923248
tert-butyl N-methylcarbamodithioate
CID 11744961
(3R)-3,4,4-trimethylpent-1-yn-3-ol
CID 6994055
tert-butyl ethanedithioate
CID 160870150
1-tert-butylsulfanylethaneselone
CID 15655216

Frequently Asked Questions

What is the IUPAC name of (Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol?
The IUPAC name of (Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol (CID 12882488) is (Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol.
What is the SMILES notation for (Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol?
The canonical SMILES for (Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol is C#C/C=C(\SC(C)(C)C)C(C)(C)O.
What is the InChIKey of (Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol?
The InChIKey is BZFBJLYOAHVDDT-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H18OS/c1-7-8-9(11(5,6)12)13-10(2,3)4/h1,8,12H,2-6H3/b9-8-.
What are the key properties of (Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol?
(Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol has a molecular weight of 198.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol is sourced from PubChem (CID 12882488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).