S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate

C14H20O3S — CID 54671682

IUPACS-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
SMILESCCCCOCC(O)CSC(=O)c1ccccc1
InChIInChI=1S/C14H20O3S/c1-2-3-9-17-10-13(15)11-18-14(16)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3
InChIKeyLXKVGHIWJKWIFO-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.74
Rot. Bonds8

About S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate

S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate (PubChem CID 54671682) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
PubChem CID54671682
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC NameS-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
SMILESCCCCOCC(O)CSC(=O)c1ccccc1
InChIInChI=1S/C14H20O3S/c1-2-3-9-17-10-13(15)11-18-14(16)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3
InChIKeyLXKVGHIWJKWIFO-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 638981
N-[(2R)-1-butoxypropan-2-yl]benzamide
CID 164674698
4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol
CID 107264134
S-decyl benzenecarbothioate
CID 11616108
4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262244
benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol
CID 175428188
N-[4-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]acetamide
CID 107264071

Frequently Asked Questions

What is the IUPAC name of S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate?
The IUPAC name of S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate (CID 54671682) is S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate.
What is the SMILES notation for S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate?
The canonical SMILES for S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate is CCCCOCC(O)CSC(=O)c1ccccc1.
What is the InChIKey of S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate?
The InChIKey is LXKVGHIWJKWIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-2-3-9-17-10-13(15)11-18-14(16)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3.
What are the key properties of S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate?
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate has a molecular weight of 268.38 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate is sourced from PubChem (CID 54671682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).