butane-1-thiol;carbamic acid

C5H13NO2S — CID 161225293

IUPACbutane-1-thiol;carbamic acid
SMILESCCCCS.NC(=O)O
InChIInChI=1S/C4H10S.CH3NO2/c1-2-3-4-5;2-1(3)4/h5H,2-4H2,1H3;2H2,(H,3,4)
InChIKeyUYAQBKOPWJQDRY-UHFFFAOYSA-N
MW151.23 g/mol
LogP1.34
Rot. Bonds2

About butane-1-thiol;carbamic acid

butane-1-thiol;carbamic acid (PubChem CID 161225293) has the molecular formula C5H13NO2S and a molecular weight of 151.23 g/mol. Its IUPAC name is butane-1-thiol;carbamic acid.

Molecular Properties

Compound Namebutane-1-thiol;carbamic acid
PubChem CID161225293
Molecular FormulaC5H13NO2S
Molecular Weight151.23 g/mol
Exact Mass151.07
IUPAC Namebutane-1-thiol;carbamic acid
SMILESCCCCS.NC(=O)O
InChIInChI=1S/C4H10S.CH3NO2/c1-2-3-4-5;2-1(3)4/h5H,2-4H2,1H3;2H2,(H,3,4)
InChIKeyUYAQBKOPWJQDRY-UHFFFAOYSA-N
XLogP1.34
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane-1-thiol;silane
CID 157290532
butane-1-thiol;hydrofluoride
CID 161154336
propanoic acid;tetradecane-1-thiol
CID 174688492
bis(butane-1-thiol);bis(3-methylbutanoic acid)
CID 174258141
carbamic acid;octan-1-ol
CID 175180386
carbamic acid;hexan-1-amine
CID 158177123
calcium;dodecane-1-thiol;carbonate
CID 175411308
decane-1-thiol acetate
CID 22212628
carbamic acid;docosanoic acid
CID 170310073
carbonic acid;bis(hexane)
CID 173367789
dodecane-1-thiol;methanol
CID 160961310
azane;carbamic acid;hexadecanoic acid
CID 174832395

Frequently Asked Questions

What is the IUPAC name of butane-1-thiol;carbamic acid?
The IUPAC name of butane-1-thiol;carbamic acid (CID 161225293) is butane-1-thiol;carbamic acid.
What is the SMILES notation for butane-1-thiol;carbamic acid?
The canonical SMILES for butane-1-thiol;carbamic acid is CCCCS.NC(=O)O.
What is the InChIKey of butane-1-thiol;carbamic acid?
The InChIKey is UYAQBKOPWJQDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10S.CH3NO2/c1-2-3-4-5;2-1(3)4/h5H,2-4H2,1H3;2H2,(H,3,4).
What are the key properties of butane-1-thiol;carbamic acid?
butane-1-thiol;carbamic acid has a molecular weight of 151.23 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-thiol;carbamic acid is sourced from PubChem (CID 161225293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).