3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol

C9H18OS — CID 88619229

IUPAC3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol
SMILESC=C(O)CSCCC(C)(C)C
InChIInChI=1S/C9H18OS/c1-8(10)7-11-6-5-9(2,3)4/h10H,1,5-7H2,2-4H3
InChIKeyYDVYYYOHRWADNU-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.23
Rot. Bonds4

About 3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol

3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol (PubChem CID 88619229) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol.

Molecular Properties

Compound Name3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol
PubChem CID88619229
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol
SMILESC=C(O)CSCCC(C)(C)C
InChIInChI=1S/C9H18OS/c1-8(10)7-11-6-5-9(2,3)4/h10H,1,5-7H2,2-4H3
InChIKeyYDVYYYOHRWADNU-UHFFFAOYSA-N
XLogP3.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane
CID 139320332
3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine
CID 66225396
2-amino-4-(3,3-dimethylbutylsulfanyl)butanamide
CID 170770650
3,3-dimethylbutylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 152608450
3,3-dimethyl-1-propan-2-ylsulfanylbutane
CID 59772812
1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane
CID 170655572
2-fluoro-5,5-dimethylhex-1-ene
CID 129082369
1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene
CID 130435874
2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile
CID 153290969
2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid
CID 54500070
2,2-difluoro-5,5-dimethylhexanoic acid
CID 83855276

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol?
The IUPAC name of 3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol (CID 88619229) is 3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol.
What is the SMILES notation for 3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol?
The canonical SMILES for 3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol is C=C(O)CSCCC(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol?
The InChIKey is YDVYYYOHRWADNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-8(10)7-11-6-5-9(2,3)4/h10H,1,5-7H2,2-4H3.
What are the key properties of 3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol?
3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol has a molecular weight of 174.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol is sourced from PubChem (CID 88619229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).