3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide

C13H18ClNO3S — CID 171875024

IUPAC3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide
SMILESO=C(CCCl)Nc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C13H18ClNO3S/c14-7-5-12(17)15-10-3-1-9(2-4-10)13(18)11(16)6-8-19/h1-4,11,13,16,18-19H,5-8H2,(H,15,17)
InChIKeyLGFBWCICCQAKMK-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.97
Rot. Bonds7

About 3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide

3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide (PubChem CID 171875024) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide
PubChem CID171875024
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide
SMILESO=C(CCCl)Nc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C13H18ClNO3S/c14-7-5-12(17)15-10-3-1-9(2-4-10)13(18)11(16)6-8-19/h1-4,11,13,16,18-19H,5-8H2,(H,15,17)
InChIKeyLGFBWCICCQAKMK-UHFFFAOYSA-N
XLogP1.97
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide
CID 171875060
[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
CID 171874489
2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide
CID 170820573
3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide
CID 169456060
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 171875121
3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115162345
4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
CID 171860379
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide?
The IUPAC name of 3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide (CID 171875024) is 3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide?
The canonical SMILES for 3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide is O=C(CCCl)Nc1ccc(C(O)C(O)CCS)cc1.
What is the InChIKey of 3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide?
The InChIKey is LGFBWCICCQAKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c14-7-5-12(17)15-10-3-1-9(2-4-10)13(18)11(16)6-8-19/h1-4,11,13,16,18-19H,5-8H2,(H,15,17).
What are the key properties of 3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide?
3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide has a molecular weight of 303.81 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide is sourced from PubChem (CID 171875024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).