methyl N-[4-(dithiolan-3-yl)butyl]carbamate

C9H17NO2S2 — CID 18358080

IUPACmethyl N-[4-(dithiolan-3-yl)butyl]carbamate
SMILESCOC(=O)NCCCCC1CCSS1
InChIInChI=1S/C9H17NO2S2/c1-12-9(11)10-6-3-2-4-8-5-7-13-14-8/h8H,2-7H2,1H3,(H,10,11)
InChIKeyJWNLFJZTCOKANZ-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.67
Rot. Bonds5

About methyl N-[4-(dithiolan-3-yl)butyl]carbamate

methyl N-[4-(dithiolan-3-yl)butyl]carbamate (PubChem CID 18358080) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is methyl N-[4-(dithiolan-3-yl)butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(dithiolan-3-yl)butyl]carbamate
PubChem CID18358080
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Namemethyl N-[4-(dithiolan-3-yl)butyl]carbamate
SMILESCOC(=O)NCCCCC1CCSS1
InChIInChI=1S/C9H17NO2S2/c1-12-9(11)10-6-3-2-4-8-5-7-13-14-8/h8H,2-7H2,1H3,(H,10,11)
InChIKeyJWNLFJZTCOKANZ-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dithiolan-3-yl)butyl]pyrrolidine-1-carboxamide
CID 18358011
N-[4-(dithiolan-3-yl)butyl]piperidine-1-carboxamide
CID 18358051
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
dimethoxymethane;5-(dithiolan-3-yl)-N-(3-sulfanylpropyl)pentanamide;ethane;methoxymethane
CID 142801156
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate
CID 118144026
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(dithiolan-3-yl)butyl]carbamate?
The IUPAC name of methyl N-[4-(dithiolan-3-yl)butyl]carbamate (CID 18358080) is methyl N-[4-(dithiolan-3-yl)butyl]carbamate.
What is the SMILES notation for methyl N-[4-(dithiolan-3-yl)butyl]carbamate?
The canonical SMILES for methyl N-[4-(dithiolan-3-yl)butyl]carbamate is COC(=O)NCCCCC1CCSS1.
What is the InChIKey of methyl N-[4-(dithiolan-3-yl)butyl]carbamate?
The InChIKey is JWNLFJZTCOKANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-12-9(11)10-6-3-2-4-8-5-7-13-14-8/h8H,2-7H2,1H3,(H,10,11).
What are the key properties of methyl N-[4-(dithiolan-3-yl)butyl]carbamate?
methyl N-[4-(dithiolan-3-yl)butyl]carbamate has a molecular weight of 235.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(dithiolan-3-yl)butyl]carbamate is sourced from PubChem (CID 18358080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).